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BioLiP

PDB CCD ID: 4TN
Number of entries in BioLiP: 1
Chemical formula: C25 H30 O4
InChI: InChI=1S/C25H30O4/c1-6-29-22-15-20-19(24(2,3)11-12-25(20,4)5)14-18(22)17-13-16(7-9-21(17)26)8-10-23(27)28/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,28)/b10-8+
InChIKey: FXYICDGGLYXLPD-CSKARUKUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C
ACDLabs 10.04O=C(O)\C=C\c3cc(c1c(OCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
CACTVS 3.341CCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C
CACTVS 3.341CCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C
Name:(2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID
ZINC: ZINC000038377703
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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